Crystallography Open Database

Information card for entry 2312093

2312092 << 2312093 >> 2312094

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Structure parameters

Formula	C55 H41 Cu F6 N P3
Calculated formula	C55 H41 Cu F6 N P3
SMILES	[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccc3ccccc3c2c2c3ccccc3ccc2[P]1(c1ccccc1)c1ccccc1)[n]1ccccc1c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Structural, spectroscopic, luminescence sensing and TD-DFT theoretical studies of a CuP<sub>2</sub>N-type complex.
Authors of publication	Zhang, Dan Qi; Song, Li; Wu, Jin Tao; Zhu, Yu Fan; Xu, Wen Ze; Lai, Jia Qi; Chai, Wen Xiang
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	Pt 5
Pages of publication	186 - 192
a	11.0585 ± 0.0008 Å
b	12.0918 ± 0.0008 Å
c	19.5318 ± 0.0014 Å
α	73.751 ± 0.002°
β	74.975 ± 0.002°
γ	74.263 ± 0.002°
Cell volume	2365.4 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
284370 (current)	2023-06-06	cif/ Updating files of 2312093 Original log message: Adding full bibliography for 2312093.cif.	2312093.cif 2312093.hkl
282788	2023-04-21	cif/ hkl/ Adding structures of 2312093 via cif-deposit CGI script.	2312093.cif 2312093.hkl